CID 135503550

3'-deoxy-3'-fluoroinosine

Structural Information

Molecular Formula
C10H11FN4O4
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)F)O
InChI
InChI=1S/C10H11FN4O4/c11-5-4(1-16)19-10(7(5)17)15-3-14-6-8(15)12-2-13-9(6)18/h2-5,7,10,16-17H,1H2,(H,12,13,18)/t4-,5-,7-,10-/m1/s1
InChIKey
POYFYFKHABGRAR-QYYRPYCUSA-N
Compound name
9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

54
Patents

270.07645 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08373 155.6
[M+Na]+ 293.06567 167.1
[M-H]- 269.06917 155.3
[M+NH4]+ 288.11027 168.3
[M+K]+ 309.03961 163.2
[M+H-H2O]+ 253.07371 147.4
[M+HCOO]- 315.07465 170.3
[M+CH3COO]- 329.09030 166.6
[M+Na-2H]- 291.05112 156.8
[M]+ 270.07590 155.5
[M]- 270.07700 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe